# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9d018ff-eee0-405a-84f3-5ff0158225c7/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Sr(GaO2)2 / P2_1/c (14) / materials id 554923](https://mdr.nims.go.jp/datasets/c85c14f2-fc3b-4969-8837-bc413b6eec47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Sr Ga O   1.0     8.1006792500000007    0.0000000000000000   -0.0132306500000000     0.0000000000000000   10.7232961200000005    0.0000000000000000    -7.8475720200000003    0.0000000000000000    9.0624903700000008 Sr Ga O   8  16  32Direct   0.7210651699999999  0.1087845400000000  0.2253648700000000   0.2789348300000000  0.8912154600000000  0.7746351300000001   0.7210651699999999  0.3912154600000000  0.7253648699999999   0.7035994800000001  0.8459707400000001  0.6989027700000000   0.2789348300000000  0.6087845400000000  0.2746351300000000   0.2964005200000000  0.3459707400000000  0.8010972300000000   0.7035994800000001  0.6540292599999999  0.1989027700000000   0.2964005200000000  0.1540292600000000  0.3010972300000000   0.9038748300000000  0.3650854000000000  0.0931143600000000   0.1518654500000000  0.3630026800000000  0.4321982200000000   0.1518654500000000  0.1369973200000000  0.9321982200000000   0.9038748300000000  0.1349146000000000  0.5931143600000000   0.7584221600000001  0.1141572000000000  0.9287476400000000   0.3318034600000000  0.1147758000000000  0.5951476700000000   0.6681965400000001  0.6147758000000000  0.9048523300000000   0.8481345499999999  0.8630026800000000  0.0678017800000000   0.2415778400000000  0.6141572000000000  0.5712523600000000   0.6681965400000001  0.8852242000000000  0.4048523300000000   0.3318034600000000  0.3852242000000000  0.0951476700000000   0.0961251700000000  0.8650854000000000  0.4068856400000000   0.7584221600000001  0.3858428000000000  0.4287476400000000   0.2415778400000000  0.8858428000000000  0.0712523600000000   0.8481345499999999  0.6369973200000000  0.5678017799999999   0.0961251700000000  0.6349146000000000  0.9068856400000000   0.3968345000000000  0.2586344900000000  0.5450817999999999   0.0376137700000000  0.7184822300000000  0.7487896900000000   0.7428321400000000  0.4796912900000000  0.5517099500000000   0.9623862300000000  0.2184822300000000  0.7512103100000000   0.1776397500000000  0.4716625600000000  0.9184575600000000   0.8223602500000000  0.9716625600000000  0.5815424400000000   0.1913013400000000  0.1175186700000000  0.6694976900000000   0.2571678600000000  0.5203087100000000  0.4482900500000000   0.0496702300000000  0.3642908300000000  0.5297550799999999   0.6031655000000000  0.7586344899999999  0.9549182000000001   0.8223602500000000  0.5283374400000000  0.0815424400000000   0.5842864000000000  0.0342493900000000  0.7488735000000000   0.0376137700000000  0.7815177700000000  0.2487896900000000   0.2571678600000000  0.9796912900000000  0.9482900500000000   0.5842864000000000  0.4657506100000000  0.2488735000000000   0.9503297700000000  0.8642908300000001  0.9702449200000000   0.6031655000000000  0.7413655100000001  0.4549182000000000   0.3153761100000000  0.7849248900000000  0.5853823600000000   0.6846238900000000  0.2849248900000000  0.9146176400000000   0.7428321400000000  0.0203087100000000  0.0517099500000000   0.3153761100000000  0.7150751100000000  0.0853823600000000   0.8086986600000000  0.6175186699999999  0.8305023100000000   0.9623862300000000  0.2815177700000000  0.2512103100000000   0.4157136000000000  0.5342493900000000  0.7511265000000000   0.1776397500000000  0.0283374400000000  0.4184575600000000   0.0496702300000000  0.1357091700000000  0.0297550800000000   0.9503297700000000  0.6357091699999999  0.4702449200000000   0.3968345000000000  0.2413655100000000  0.0450818000000000   0.4157136000000000  0.9657506100000000  0.2511265000000000   0.6846238900000000  0.2150751100000000  0.4146176400000000   0.1913013400000000  0.3824813300000000  0.1694976900000000   0.8086986600000000  0.8824813300000000  0.3305023100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000